REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1t6g_1_C DATA FIRST_RESID 2 DATA SEQUENCE AGINYVQNYN GNLGDFTYDE SAGTFSMYWE DGVSSDFVVG LGWTTGSSNA DATA SEQUENCE ITYSAEYSAS GSSSYLAVYG WVNYPQAEYY IVEDYGDYNP cSSATSLGTV DATA SEQUENCE YSDGSTYQVc TDTRTNEPSI TGTSTFTQYF SVRESTRTSG TVTVANHFNF DATA SEQUENCE WAQHGFGNSD FNYQVMAVEA WSGAGSASVT IS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.835 177.584 0.419 0.000 1.274 2 A CA 0.000 52.123 52.037 0.143 0.000 0.836 2 A CB 0.000 19.048 19.000 0.080 0.000 0.831 3 G N 0.319 109.306 108.800 0.312 0.000 2.432 3 G HA2 0.466 4.421 3.960 -0.009 0.000 0.239 3 G HA3 0.466 4.421 3.960 -0.009 0.000 0.239 3 G C 0.226 175.330 174.900 0.339 0.000 1.291 3 G CA -0.266 45.003 45.100 0.282 0.000 0.863 3 G HN 0.612 nan 8.290 nan 0.000 0.560 4 I N 2.082 122.743 120.570 0.153 0.000 2.775 4 I HA -0.046 4.118 4.170 -0.009 0.000 0.290 4 I C 0.748 176.855 176.117 -0.018 0.000 1.203 4 I CA 0.344 61.567 61.300 -0.128 0.000 1.433 4 I CB 0.862 38.775 38.000 -0.145 0.000 1.354 4 I HN 0.781 nan 8.210 nan 0.000 0.579 5 N N 5.045 123.725 118.700 -0.033 0.000 2.116 5 N HA 0.030 4.765 4.740 -0.009 0.000 0.230 5 N C -0.773 174.785 175.510 0.080 0.000 1.326 5 N CA -0.382 52.705 53.050 0.061 0.000 0.867 5 N CB 0.132 38.706 38.487 0.143 0.000 1.174 5 N HN 0.494 nan 8.380 nan 0.000 0.506 6 Y N 0.348 120.553 120.300 -0.158 0.000 2.433 6 Y HA 0.619 5.164 4.550 -0.009 0.000 0.337 6 Y C -1.682 174.064 175.900 -0.256 0.000 1.026 6 Y CA -1.030 56.971 58.100 -0.166 0.000 1.037 6 Y CB 1.947 40.343 38.460 -0.108 0.000 1.245 6 Y HN -0.132 nan 8.280 nan 0.000 0.443 7 V N 5.916 125.339 119.914 -0.820 0.000 2.384 7 V HA 0.311 4.426 4.120 -0.009 0.000 0.287 7 V C -0.596 174.998 176.094 -0.834 0.000 1.020 7 V CA -0.750 61.113 62.300 -0.728 0.000 0.850 7 V CB 1.318 32.689 31.823 -0.754 0.000 0.987 7 V HN 0.705 nan 8.190 nan 0.000 0.436 8 Q N 4.365 123.876 119.800 -0.481 0.000 2.294 8 Q HA 0.371 4.705 4.340 -0.009 0.000 0.257 8 Q C -0.524 175.286 176.000 -0.318 0.000 0.955 8 Q CA 0.370 55.978 55.803 -0.324 0.000 0.936 8 Q CB 0.720 29.398 28.738 -0.101 0.000 1.188 8 Q HN 0.714 nan 8.270 nan 0.000 0.420 9 N N 4.387 122.950 118.700 -0.229 0.000 2.685 9 N HA 0.097 4.832 4.740 -0.009 0.000 0.252 9 N C -2.368 173.126 175.510 -0.027 0.000 1.261 9 N CA -0.383 52.558 53.050 -0.181 0.000 0.768 9 N CB 0.287 38.752 38.487 -0.035 0.000 1.304 9 N HN 0.579 nan 8.380 nan 0.000 0.536 10 Y N 3.718 123.934 120.300 -0.139 0.000 2.402 10 Y HA 0.375 4.919 4.550 -0.009 0.000 0.332 10 Y C 0.202 176.092 175.900 -0.016 0.000 0.960 10 Y CA -0.506 57.564 58.100 -0.050 0.000 1.228 10 Y CB 0.275 38.728 38.460 -0.012 0.000 1.120 10 Y HN 0.450 nan 8.280 nan 0.000 0.491 11 N N 2.789 121.267 118.700 -0.370 0.000 2.747 11 N HA -0.194 4.540 4.740 -0.009 0.000 0.249 11 N C 1.235 176.626 175.510 -0.199 0.000 1.107 11 N CA 1.063 53.923 53.050 -0.317 0.000 0.707 11 N CB -1.155 37.056 38.487 -0.460 0.000 1.054 11 N HN 0.960 nan 8.380 nan 0.000 0.555 12 G N 1.516 110.189 108.800 -0.211 0.000 2.450 12 G HA2 -0.332 3.623 3.960 -0.009 0.000 0.220 12 G HA3 -0.332 3.623 3.960 -0.009 0.000 0.220 12 G C 1.423 176.248 174.900 -0.126 0.000 1.130 12 G CA 1.126 46.064 45.100 -0.270 0.000 0.760 12 G HN 0.666 nan 8.290 nan 0.000 0.557 13 N N 1.117 119.782 118.700 -0.058 0.000 2.519 13 N HA -0.059 4.676 4.740 -0.009 0.000 0.186 13 N C 1.881 177.371 175.510 -0.033 0.000 1.062 13 N CA 0.562 53.600 53.050 -0.020 0.000 0.910 13 N CB -0.473 38.009 38.487 -0.009 0.000 0.958 13 N HN 0.394 nan 8.380 nan 0.000 0.445 14 L N -0.844 120.336 121.223 -0.072 0.000 2.376 14 L HA 0.163 4.498 4.340 -0.009 0.000 0.219 14 L C 1.533 178.395 176.870 -0.013 0.000 1.133 14 L CA 0.611 55.435 54.840 -0.027 0.000 0.816 14 L CB -0.353 41.713 42.059 0.012 0.000 0.933 14 L HN 0.319 nan 8.230 nan 0.000 0.449 15 G N -1.719 107.032 108.800 -0.081 0.000 3.195 15 G HA2 0.287 4.242 3.960 -0.009 0.000 0.217 15 G HA3 0.287 4.242 3.960 -0.009 0.000 0.217 15 G C -1.520 173.417 174.900 0.063 0.000 1.166 15 G CA -0.369 44.742 45.100 0.018 0.000 0.812 15 G HN -0.127 nan 8.290 nan 0.000 0.617 16 D N 0.619 121.112 120.400 0.155 0.000 2.460 16 D HA 0.388 5.023 4.640 -0.009 0.000 0.232 16 D C -1.447 175.035 176.300 0.304 0.000 1.079 16 D CA -0.145 53.974 54.000 0.197 0.000 0.864 16 D CB 1.574 42.493 40.800 0.198 0.000 1.048 16 D HN 0.079 nan 8.370 nan 0.000 0.523 17 F N 2.922 122.913 119.950 0.069 0.000 2.404 17 F HA 0.420 4.941 4.527 -0.010 0.000 0.354 17 F C -0.069 175.813 175.800 0.137 0.000 1.122 17 F CA -0.842 57.223 58.000 0.107 0.000 1.080 17 F CB 0.974 39.996 39.000 0.037 0.000 1.131 17 F HN 0.076 nan 8.300 nan 0.000 0.471 18 T N 4.035 118.527 114.554 -0.103 0.000 2.907 18 T HA 0.784 5.129 4.350 -0.009 0.000 0.292 18 T C -1.235 173.292 174.700 -0.288 0.000 1.043 18 T CA -0.548 61.372 62.100 -0.299 0.000 1.003 18 T CB 1.996 70.814 68.868 -0.083 0.000 1.084 18 T HN 0.685 nan 8.240 nan 0.000 0.483 19 Y N -1.033 119.061 120.300 -0.344 0.000 2.656 19 Y HA 0.784 5.328 4.550 -0.009 0.000 0.334 19 Y C -1.888 173.952 175.900 -0.100 0.000 1.179 19 Y CA -1.239 56.753 58.100 -0.181 0.000 1.050 19 Y CB 1.523 39.802 38.460 -0.302 0.000 1.308 19 Y HN 0.660 nan 8.280 nan 0.000 0.456 20 D N 1.308 121.814 120.400 0.177 0.000 2.386 20 D HA 0.226 4.861 4.640 -0.009 0.000 0.247 20 D C -0.133 176.263 176.300 0.160 0.000 1.336 20 D CA -0.293 53.772 54.000 0.109 0.000 0.976 20 D CB 1.518 42.346 40.800 0.047 0.000 1.257 20 D HN 0.855 nan 8.370 nan 0.000 0.570 21 E N 0.795 121.101 120.200 0.176 0.000 2.085 21 E HA -0.176 4.169 4.350 -0.009 0.000 0.194 21 E C 1.794 178.442 176.600 0.081 0.000 0.994 21 E CA 1.596 58.058 56.400 0.103 0.000 0.801 21 E CB 0.226 29.968 29.700 0.069 0.000 0.743 21 E HN 0.543 nan 8.360 nan 0.000 0.453 22 S N 0.778 116.524 115.700 0.076 0.000 2.402 22 S HA -0.053 4.412 4.470 -0.009 0.000 0.229 22 S C 2.113 176.757 174.600 0.074 0.000 1.021 22 S CA 0.854 59.096 58.200 0.069 0.000 0.974 22 S CB -0.023 63.211 63.200 0.055 0.000 0.800 22 S HN 0.271 nan 8.310 nan 0.000 0.484 23 A N 0.923 123.787 122.820 0.075 0.000 2.169 23 A HA 0.544 4.859 4.320 -0.009 0.000 0.212 23 A C 1.818 179.459 177.584 0.094 0.000 1.153 23 A CA 0.602 52.684 52.037 0.075 0.000 0.756 23 A CB -1.161 17.877 19.000 0.064 0.000 0.813 23 A HN 1.537 nan 8.150 nan 0.000 0.471 24 G N -0.066 108.799 108.800 0.108 0.000 2.198 24 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.260 24 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.260 24 G C 0.325 175.319 174.900 0.156 0.000 1.025 24 G CA 0.873 46.049 45.100 0.127 0.000 0.769 24 G HN 1.486 nan 8.290 nan 0.000 0.507 25 T N -1.613 113.038 114.554 0.163 0.000 2.885 25 T HA 0.844 5.188 4.350 -0.009 0.000 0.285 25 T C -0.417 174.457 174.700 0.290 0.000 1.019 25 T CA -0.379 61.812 62.100 0.152 0.000 1.010 25 T CB 2.581 71.504 68.868 0.092 0.000 1.022 25 T HN 1.573 nan 8.240 nan 0.000 0.466 26 F N -0.716 119.321 119.950 0.144 0.000 2.668 26 F HA 0.832 5.354 4.527 -0.009 0.000 0.309 26 F C -0.863 175.055 175.800 0.197 0.000 1.117 26 F CA -1.066 57.042 58.000 0.181 0.000 0.951 26 F CB 1.410 40.586 39.000 0.294 0.000 1.323 26 F HN 0.870 nan 8.300 nan 0.000 0.451 27 S N 2.433 118.368 115.700 0.392 0.000 2.569 27 S HA 0.845 5.310 4.470 -0.009 0.000 0.280 27 S C -1.321 173.561 174.600 0.470 0.000 1.111 27 S CA -0.662 57.695 58.200 0.263 0.000 0.887 27 S CB 2.069 65.391 63.200 0.203 0.000 1.095 27 S HN 1.123 nan 8.310 nan 0.000 0.476 28 M N 2.376 122.143 119.600 0.278 0.000 2.183 28 M HA 0.550 5.025 4.480 -0.009 0.000 0.277 28 M C -2.620 173.808 176.300 0.212 0.000 0.995 28 M CA -0.472 55.034 55.300 0.343 0.000 0.969 28 M CB 1.038 33.847 32.600 0.347 0.000 1.659 28 M HN 0.763 nan 8.290 nan 0.000 0.462 29 Y N 4.134 124.647 120.300 0.356 0.000 2.335 29 Y HA 0.571 5.114 4.550 -0.011 0.000 0.338 29 Y C -0.636 175.479 175.900 0.359 0.000 0.977 29 Y CA 0.059 58.323 58.100 0.274 0.000 1.114 29 Y CB 1.217 39.749 38.460 0.120 0.000 1.182 29 Y HN 0.810 nan 8.280 nan 0.000 0.463 30 W N 2.750 124.138 121.300 0.147 0.000 1.187 30 W HA 0.514 5.172 4.660 -0.003 0.000 0.297 30 W C -0.092 176.488 176.519 0.101 0.000 0.842 30 W CA -0.578 56.833 57.345 0.111 0.000 2.286 30 W CB 0.100 29.651 29.460 0.151 0.000 1.736 30 W HN 0.327 nan 8.180 nan 0.000 0.507 31 E N 0.861 121.070 120.200 0.014 0.000 2.274 31 E HA -0.137 4.207 4.350 -0.009 0.000 0.194 31 E C 0.676 177.273 176.600 -0.006 0.000 0.996 31 E CA 1.111 57.466 56.400 -0.075 0.000 0.840 31 E CB 0.072 29.743 29.700 -0.048 0.000 0.772 31 E HN 0.470 nan 8.360 nan 0.000 0.491 32 D N 0.246 120.680 120.400 0.056 0.000 2.348 32 D HA 0.070 4.705 4.640 -0.009 0.000 0.216 32 D C 0.962 177.314 176.300 0.086 0.000 0.970 32 D CA 0.998 55.033 54.000 0.059 0.000 0.889 32 D CB 0.178 41.017 40.800 0.066 0.000 0.912 32 D HN 0.205 nan 8.370 nan 0.000 0.524 33 G N -0.400 108.487 108.800 0.145 0.000 2.663 33 G HA2 0.045 4.000 3.960 -0.009 0.000 0.686 33 G HA3 0.045 4.000 3.960 -0.009 0.000 0.686 33 G C -0.468 174.582 174.900 0.250 0.000 1.246 33 G CA -0.503 44.716 45.100 0.199 0.000 0.795 33 G HN 0.559 nan 8.290 nan 0.000 0.627 34 V N -2.449 117.627 119.914 0.269 0.000 2.914 34 V HA 0.959 5.074 4.120 -0.009 0.000 0.314 34 V C 0.713 176.883 176.094 0.126 0.000 1.084 34 V CA 0.464 62.884 62.300 0.200 0.000 0.963 34 V CB 1.951 33.919 31.823 0.242 0.000 1.025 34 V HN 2.363 nan 8.190 nan 0.000 0.432 35 S N 0.033 115.794 115.700 0.102 0.000 2.819 35 S HA 0.498 4.963 4.470 -0.009 0.000 0.249 35 S C 0.311 174.965 174.600 0.090 0.000 1.030 35 S CA 0.017 58.267 58.200 0.084 0.000 1.052 35 S CB -0.047 63.192 63.200 0.066 0.000 1.017 35 S HN 0.937 nan 8.310 nan 0.000 0.576 36 S N 1.255 117.013 115.700 0.098 0.000 2.651 36 S HA 0.540 5.004 4.470 -0.009 0.000 0.279 36 S C -1.648 173.016 174.600 0.107 0.000 1.148 36 S CA -0.703 57.553 58.200 0.093 0.000 0.837 36 S CB 1.650 64.878 63.200 0.047 0.000 1.138 36 S HN 0.392 nan 8.310 nan 0.000 0.478 37 D N 1.397 121.860 120.400 0.106 0.000 2.312 37 D HA 0.467 5.102 4.640 -0.009 0.000 0.252 37 D C -0.851 175.470 176.300 0.035 0.000 1.150 37 D CA -0.139 53.920 54.000 0.099 0.000 0.870 37 D CB 0.143 41.038 40.800 0.159 0.000 1.153 37 D HN 0.293 nan 8.370 nan 0.000 0.457 38 F N 1.885 121.807 119.950 -0.046 0.000 2.522 38 F HA 0.739 5.260 4.527 -0.011 0.000 0.324 38 F C -1.400 174.373 175.800 -0.045 0.000 1.077 38 F CA -1.240 56.677 58.000 -0.139 0.000 0.944 38 F CB 1.199 40.046 39.000 -0.254 0.000 1.175 38 F HN 0.016 nan 8.300 nan 0.000 0.468 39 V N 3.999 124.062 119.914 0.248 0.000 2.524 39 V HA 0.640 4.754 4.120 -0.009 0.000 0.297 39 V C -0.712 175.362 176.094 -0.034 0.000 1.035 39 V CA -0.582 61.758 62.300 0.067 0.000 0.867 39 V CB 1.356 33.131 31.823 -0.080 0.000 1.004 39 V HN 1.009 nan 8.190 nan 0.000 0.426 40 V N 1.880 121.708 119.914 -0.144 0.000 2.962 40 V HA 1.163 5.278 4.120 -0.009 0.000 0.313 40 V C 0.057 175.800 176.094 -0.585 0.000 1.099 40 V CA 0.159 62.113 62.300 -0.577 0.000 0.971 40 V CB 1.623 32.719 31.823 -1.212 0.000 1.028 40 V HN 1.327 nan 8.190 nan 0.000 0.430 41 G N 1.723 110.064 108.800 -0.764 0.000 2.323 41 G HA2 0.488 4.443 3.960 -0.009 0.000 0.291 41 G HA3 0.488 4.443 3.960 -0.009 0.000 0.291 41 G C -2.126 172.410 174.900 -0.606 0.000 1.278 41 G CA -0.588 43.887 45.100 -1.042 0.000 0.860 41 G HN 1.020 nan 8.290 nan 0.000 0.504 42 L N -0.124 120.868 121.223 -0.386 0.000 2.409 42 L HA 0.833 5.168 4.340 -0.009 0.000 0.262 42 L C 0.691 177.390 176.870 -0.286 0.000 0.992 42 L CA -0.032 54.666 54.840 -0.236 0.000 0.817 42 L CB 2.018 44.032 42.059 -0.076 0.000 1.350 42 L HN 1.452 nan 8.230 nan 0.000 0.411 43 G N 0.423 108.943 108.800 -0.467 0.000 2.623 43 G HA2 0.234 4.189 3.960 -0.009 0.000 0.085 43 G HA3 0.234 4.189 3.960 -0.009 0.000 0.085 43 G C -2.337 171.985 174.900 -0.964 0.000 1.116 43 G CA -0.406 44.020 45.100 -1.123 0.000 1.200 43 G HN 0.410 nan 8.290 nan 0.000 0.556 44 W N 0.511 121.906 121.300 0.159 0.000 3.022 44 W HA 0.477 5.131 4.660 -0.009 0.000 0.335 44 W C 0.686 177.199 176.519 -0.009 0.000 1.133 44 W CA -0.269 57.139 57.345 0.105 0.000 1.219 44 W CB 1.500 31.001 29.460 0.069 0.000 1.409 44 W HN 0.489 nan 8.180 nan 0.000 0.507 45 T N 1.377 116.048 114.554 0.195 0.000 2.759 45 T HA -0.096 4.249 4.350 -0.009 0.000 0.269 45 T C 0.654 175.385 174.700 0.052 0.000 1.042 45 T CA 1.586 63.706 62.100 0.033 0.000 1.140 45 T CB -0.002 68.955 68.868 0.149 0.000 0.864 45 T HN 0.225 nan 8.240 nan 0.000 0.455 46 T N 1.283 115.924 114.554 0.145 0.000 2.840 46 T HA 0.572 4.917 4.350 -0.009 0.000 0.287 46 T C 0.349 175.134 174.700 0.141 0.000 0.991 46 T CA -0.793 61.389 62.100 0.137 0.000 0.964 46 T CB 1.753 70.692 68.868 0.119 0.000 0.954 46 T HN 0.247 nan 8.240 nan 0.000 0.438 47 G N 1.938 110.811 108.800 0.122 0.000 2.616 47 G HA2 0.606 4.561 3.960 -0.009 0.000 0.268 47 G HA3 0.606 4.561 3.960 -0.009 0.000 0.268 47 G C -0.120 174.569 174.900 -0.352 0.000 1.213 47 G CA -0.274 44.795 45.100 -0.052 0.000 0.926 47 G HN 0.958 nan 8.290 nan 0.000 0.523 48 S N -2.625 112.743 115.700 -0.552 0.000 2.752 48 S HA 0.479 4.944 4.470 -0.009 0.000 0.284 48 S C 0.608 174.956 174.600 -0.419 0.000 1.189 48 S CA 0.313 58.189 58.200 -0.540 0.000 0.835 48 S CB 1.093 64.137 63.200 -0.259 0.000 1.192 48 S HN 1.319 nan 8.310 nan 0.000 0.506 49 S N -0.397 115.194 115.700 -0.181 0.000 2.634 49 S HA 0.224 4.689 4.470 -0.009 0.000 0.221 49 S C 0.082 174.572 174.600 -0.183 0.000 0.952 49 S CA -0.486 57.655 58.200 -0.099 0.000 0.930 49 S CB -1.440 61.789 63.200 0.049 0.000 0.780 49 S HN 0.626 nan 8.310 nan 0.000 0.498 50 N N 2.267 120.837 118.700 -0.218 0.000 2.412 50 N HA 0.370 5.105 4.740 -0.009 0.000 0.254 50 N C 0.174 175.554 175.510 -0.217 0.000 1.232 50 N CA 0.125 53.043 53.050 -0.220 0.000 0.880 50 N CB 0.409 38.722 38.487 -0.290 0.000 1.076 50 N HN 0.507 nan 8.380 nan 0.000 0.458 51 A N 2.708 125.435 122.820 -0.155 0.000 2.498 51 A HA 0.220 4.535 4.320 -0.009 0.000 0.239 51 A C 0.065 177.609 177.584 -0.066 0.000 1.068 51 A CA 0.076 52.046 52.037 -0.111 0.000 0.766 51 A CB -0.001 18.958 19.000 -0.069 0.000 1.003 51 A HN 0.640 nan 8.150 nan 0.000 0.497 52 I N 1.752 122.326 120.570 0.007 0.000 2.362 52 I HA 0.287 4.451 4.170 -0.009 0.000 0.289 52 I C -0.087 176.153 176.117 0.205 0.000 0.994 52 I CA -0.077 61.304 61.300 0.135 0.000 1.158 52 I CB 2.071 40.200 38.000 0.214 0.000 1.315 52 I HN 0.551 nan 8.210 nan 0.000 0.451 53 T N 5.942 120.620 114.554 0.207 0.000 2.797 53 T HA 0.567 4.911 4.350 -0.009 0.000 0.279 53 T C -0.929 173.914 174.700 0.239 0.000 0.991 53 T CA -0.407 61.793 62.100 0.167 0.000 0.979 53 T CB 0.836 69.747 68.868 0.073 0.000 0.943 53 T HN 0.459 nan 8.240 nan 0.000 0.444 54 Y N 0.026 120.382 120.300 0.093 0.000 2.609 54 Y HA 0.848 5.392 4.550 -0.010 0.000 0.342 54 Y C -0.610 175.325 175.900 0.059 0.000 1.058 54 Y CA -1.339 56.814 58.100 0.088 0.000 1.055 54 Y CB 1.495 40.017 38.460 0.103 0.000 1.292 54 Y HN 0.511 nan 8.280 nan 0.000 0.476 55 S N 1.273 117.008 115.700 0.060 0.000 2.547 55 S HA 0.921 5.386 4.470 -0.009 0.000 0.281 55 S C -1.482 173.193 174.600 0.126 0.000 1.118 55 S CA 0.036 58.231 58.200 -0.008 0.000 0.947 55 S CB 1.026 64.216 63.200 -0.017 0.000 1.053 55 S HN 1.493 nan 8.310 nan 0.000 0.482 56 A N 3.240 126.142 122.820 0.136 0.000 2.549 56 A HA 0.775 5.090 4.320 -0.009 0.000 0.297 56 A C -1.558 176.099 177.584 0.121 0.000 1.061 56 A CA -0.707 51.411 52.037 0.136 0.000 0.690 56 A CB 1.397 20.519 19.000 0.204 0.000 1.287 56 A HN 0.633 nan 8.150 nan 0.000 0.402 57 E N 1.011 121.271 120.200 0.099 0.000 2.134 57 E HA 0.404 4.748 4.350 -0.009 0.000 0.278 57 E C -1.932 174.775 176.600 0.177 0.000 0.959 57 E CA -0.038 56.427 56.400 0.107 0.000 0.783 57 E CB 1.751 31.488 29.700 0.061 0.000 1.095 57 E HN 0.527 nan 8.360 nan 0.000 0.399 58 Y N 1.426 121.747 120.300 0.035 0.000 2.322 58 Y HA 0.247 4.794 4.550 -0.005 0.000 0.324 58 Y C -0.987 174.925 175.900 0.021 0.000 1.027 58 Y CA -0.668 57.467 58.100 0.058 0.000 1.179 58 Y CB 1.575 40.105 38.460 0.117 0.000 1.136 58 Y HN 0.300 nan 8.280 nan 0.000 0.449 59 S N 4.785 120.276 115.700 -0.349 0.000 2.601 59 S HA 0.770 5.235 4.470 -0.009 0.000 0.312 59 S C -0.132 174.131 174.600 -0.562 0.000 1.107 59 S CA 0.296 58.267 58.200 -0.383 0.000 1.129 59 S CB 0.154 63.202 63.200 -0.253 0.000 0.982 59 S HN 0.937 nan 8.310 nan 0.000 0.469 60 A N 3.322 125.807 122.820 -0.559 0.000 2.569 60 A HA 0.321 4.636 4.320 -0.009 0.000 0.284 60 A C 1.486 178.943 177.584 -0.213 0.000 0.948 60 A CA 0.332 52.122 52.037 -0.413 0.000 1.007 60 A CB -0.507 18.186 19.000 -0.513 0.000 1.232 60 A HN 0.999 nan 8.150 nan 0.000 0.530 61 S N -0.502 115.085 115.700 -0.188 0.000 2.400 61 S HA -0.059 4.406 4.470 -0.009 0.000 0.232 61 S C 1.566 176.114 174.600 -0.087 0.000 1.025 61 S CA 1.613 59.747 58.200 -0.110 0.000 0.993 61 S CB -0.542 62.600 63.200 -0.096 0.000 0.808 61 S HN 0.961 nan 8.310 nan 0.000 0.478 62 G N 0.222 108.954 108.800 -0.114 0.000 3.383 62 G HA2 0.450 4.404 3.960 -0.009 0.000 0.251 62 G HA3 0.450 4.404 3.960 -0.009 0.000 0.251 62 G C -0.086 174.767 174.900 -0.078 0.000 1.203 62 G CA 0.051 45.096 45.100 -0.092 0.000 0.852 62 G HN 0.541 nan 8.290 nan 0.000 0.531 63 S N -0.873 114.785 115.700 -0.071 0.000 2.564 63 S HA 0.571 5.036 4.470 -0.009 0.000 0.274 63 S C -0.543 173.950 174.600 -0.178 0.000 1.124 63 S CA -0.486 57.682 58.200 -0.052 0.000 0.869 63 S CB 1.602 64.905 63.200 0.172 0.000 1.105 63 S HN 0.006 nan 8.310 nan 0.000 0.472 64 S N 2.586 118.011 115.700 -0.458 0.000 2.399 64 S HA 0.631 5.096 4.470 -0.009 0.000 0.301 64 S C -0.490 173.305 174.600 -1.341 0.000 1.093 64 S CA -0.360 57.307 58.200 -0.888 0.000 1.077 64 S CB 0.557 62.982 63.200 -1.291 0.000 0.980 64 S HN 0.639 nan 8.310 nan 0.000 0.494 65 S N 2.562 117.848 115.700 -0.691 0.000 2.565 65 S HA 0.742 5.206 4.470 -0.009 0.000 0.269 65 S C -2.172 172.468 174.600 0.067 0.000 1.153 65 S CA -0.632 57.373 58.200 -0.325 0.000 0.835 65 S CB 0.689 63.956 63.200 0.111 0.000 1.122 65 S HN 0.461 nan 8.310 nan 0.000 0.462 66 Y N 1.130 121.655 120.300 0.376 0.000 2.512 66 Y HA 0.719 5.264 4.550 -0.008 0.000 0.348 66 Y C -0.635 175.366 175.900 0.168 0.000 0.990 66 Y CA -1.187 57.130 58.100 0.361 0.000 1.033 66 Y CB 1.468 40.136 38.460 0.345 0.000 1.259 66 Y HN 0.576 nan 8.280 nan 0.000 0.461 67 L N 2.591 123.853 121.223 0.064 0.000 2.298 67 L HA 0.960 5.295 4.340 -0.009 0.000 0.284 67 L C -0.834 176.037 176.870 0.002 0.000 1.013 67 L CA -0.414 54.289 54.840 -0.229 0.000 0.824 67 L CB 0.534 42.096 42.059 -0.829 0.000 1.221 67 L HN 0.748 nan 8.230 nan 0.000 0.418 68 A N 3.989 126.851 122.820 0.070 0.000 2.594 68 A HA 0.662 4.977 4.320 -0.009 0.000 0.296 68 A C -1.378 176.277 177.584 0.118 0.000 1.061 68 A CA -0.656 51.463 52.037 0.136 0.000 0.689 68 A CB 1.207 20.403 19.000 0.327 0.000 1.280 68 A HN 0.396 nan 8.150 nan 0.000 0.406 69 V N 1.743 121.722 119.914 0.107 0.000 2.572 69 V HA 0.323 4.438 4.120 -0.009 0.000 0.291 69 V C -0.326 175.872 176.094 0.174 0.000 1.039 69 V CA 0.522 62.919 62.300 0.163 0.000 1.055 69 V CB 0.381 32.306 31.823 0.169 0.000 0.969 69 V HN 0.852 nan 8.190 nan 0.000 0.482 70 Y N 3.256 123.512 120.300 -0.073 0.000 2.457 70 Y HA 0.785 5.330 4.550 -0.008 0.000 0.343 70 Y C 0.068 175.683 175.900 -0.474 0.000 0.994 70 Y CA 0.023 57.877 58.100 -0.411 0.000 1.031 70 Y CB 2.066 40.316 38.460 -0.351 0.000 1.246 70 Y HN 0.844 nan 8.280 nan 0.000 0.449 71 G N 2.434 110.114 108.800 -1.866 0.000 2.428 71 G HA2 0.398 4.353 3.960 -0.009 0.000 0.304 71 G HA3 0.398 4.353 3.960 -0.009 0.000 0.304 71 G C -2.534 171.375 174.900 -1.652 0.000 1.303 71 G CA -0.921 43.290 45.100 -1.482 0.000 0.825 71 G HN 0.547 nan 8.290 nan 0.000 0.484 72 W N -0.921 119.830 121.300 -0.914 0.000 2.950 72 W HA 0.666 5.320 4.660 -0.009 0.000 0.340 72 W C -0.464 175.978 176.519 -0.129 0.000 1.139 72 W CA -0.740 56.298 57.345 -0.512 0.000 1.188 72 W CB 2.393 31.451 29.460 -0.670 0.000 1.426 72 W HN 0.313 nan 8.180 nan 0.000 0.531 73 V N 2.899 122.883 119.914 0.116 0.000 2.513 73 V HA 0.177 4.292 4.120 -0.009 0.000 0.299 73 V C 0.561 176.608 176.094 -0.078 0.000 1.035 73 V CA -0.666 61.566 62.300 -0.113 0.000 0.889 73 V CB 1.558 33.102 31.823 -0.465 0.000 0.988 73 V HN 0.623 nan 8.190 nan 0.000 0.440 74 N N 2.270 120.906 118.700 -0.107 0.000 2.106 74 N HA -0.081 4.654 4.740 -0.009 0.000 0.188 74 N C -0.140 175.373 175.510 0.004 0.000 1.029 74 N CA 1.632 54.653 53.050 -0.049 0.000 0.848 74 N CB 0.079 38.543 38.487 -0.039 0.000 1.007 74 N HN 0.711 nan 8.380 nan 0.000 0.423 75 Y N 0.367 120.566 120.300 -0.169 0.000 2.442 75 Y HA 0.365 4.910 4.550 -0.009 0.000 0.330 75 Y C -2.692 173.081 175.900 -0.210 0.000 1.100 75 Y CA -2.312 55.702 58.100 -0.144 0.000 1.034 75 Y CB 1.630 40.019 38.460 -0.118 0.000 1.285 75 Y HN -0.092 nan 8.280 nan 0.000 0.440 76 P HA 0.025 nan 4.420 nan 0.000 0.266 76 P C -1.079 176.005 177.300 -0.360 0.000 1.195 76 P CA 0.019 62.526 63.100 -0.988 0.000 0.768 76 P CB 0.560 31.852 31.700 -0.680 0.000 0.838 77 Q N 1.534 121.259 119.800 -0.124 0.000 2.311 77 Q HA 0.424 4.759 4.340 -0.009 0.000 0.272 77 Q C -0.956 175.117 176.000 0.122 0.000 1.012 77 Q CA -0.060 55.762 55.803 0.030 0.000 0.891 77 Q CB 0.140 28.940 28.738 0.104 0.000 1.201 77 Q HN 0.557 nan 8.270 nan 0.000 0.391 78 A N 4.157 127.048 122.820 0.117 0.000 2.574 78 A HA 0.422 4.737 4.320 -0.009 0.000 0.297 78 A C -1.580 175.897 177.584 -0.178 0.000 1.062 78 A CA -0.729 51.398 52.037 0.151 0.000 0.686 78 A CB 1.824 20.997 19.000 0.288 0.000 1.285 78 A HN 0.807 nan 8.150 nan 0.000 0.403 79 E N 0.769 120.684 120.200 -0.476 0.000 2.179 79 E HA 0.654 4.999 4.350 -0.009 0.000 0.275 79 E C -1.606 174.670 176.600 -0.539 0.000 0.945 79 E CA -0.515 55.161 56.400 -1.206 0.000 0.792 79 E CB 1.223 30.100 29.700 -1.371 0.000 1.125 79 E HN 0.722 nan 8.360 nan 0.000 0.397 80 Y N 1.509 121.372 120.300 -0.729 0.000 2.588 80 Y HA 0.614 5.159 4.550 -0.009 0.000 0.343 80 Y C -2.013 173.583 175.900 -0.506 0.000 1.065 80 Y CA -1.171 56.634 58.100 -0.492 0.000 1.038 80 Y CB 1.014 39.312 38.460 -0.270 0.000 1.297 80 Y HN 0.336 nan 8.280 nan 0.000 0.467 81 Y N 2.259 122.405 120.300 -0.256 0.000 2.457 81 Y HA 0.626 5.171 4.550 -0.009 0.000 0.343 81 Y C -0.896 175.100 175.900 0.160 0.000 0.994 81 Y CA -1.373 56.664 58.100 -0.104 0.000 1.031 81 Y CB 2.295 40.489 38.460 -0.444 0.000 1.246 81 Y HN 0.619 nan 8.280 nan 0.000 0.449 82 I N 4.171 124.949 120.570 0.347 0.000 2.371 82 I HA 0.311 4.475 4.170 -0.009 0.000 0.282 82 I C -0.880 175.362 176.117 0.207 0.000 1.031 82 I CA -0.745 60.661 61.300 0.176 0.000 1.180 82 I CB 0.831 38.724 38.000 -0.177 0.000 1.336 82 I HN 0.258 nan 8.210 nan 0.000 0.467 83 V N 6.871 126.952 119.914 0.279 0.000 2.408 83 V HA 0.151 4.266 4.120 -0.009 0.000 0.267 83 V C 1.073 177.339 176.094 0.287 0.000 1.047 83 V CA -0.187 62.265 62.300 0.252 0.000 0.937 83 V CB 1.037 32.962 31.823 0.171 0.000 0.999 83 V HN 0.672 nan 8.190 nan 0.000 0.472 84 E N 2.217 122.541 120.200 0.207 0.000 2.216 84 E HA 0.110 4.454 4.350 -0.009 0.000 0.192 84 E C 0.191 176.892 176.600 0.168 0.000 0.973 84 E CA 0.564 57.078 56.400 0.191 0.000 0.851 84 E CB 0.511 30.293 29.700 0.136 0.000 0.804 84 E HN 0.763 nan 8.360 nan 0.000 0.477 85 D N -1.527 118.978 120.400 0.174 0.000 2.599 85 D HA 0.317 4.952 4.640 -0.009 0.000 0.252 85 D C -1.485 175.050 176.300 0.393 0.000 1.232 85 D CA -0.663 53.443 54.000 0.177 0.000 0.819 85 D CB 1.354 42.259 40.800 0.175 0.000 1.401 85 D HN -0.119 nan 8.370 nan 0.000 0.429 86 Y N -1.656 118.884 120.300 0.399 0.000 2.689 86 Y HA 0.688 5.233 4.550 -0.008 0.000 0.333 86 Y C 0.313 176.407 175.900 0.323 0.000 1.208 86 Y CA -0.843 57.531 58.100 0.456 0.000 1.055 86 Y CB 0.571 39.279 38.460 0.412 0.000 1.304 86 Y HN 0.347 nan 8.280 nan 0.000 0.455 87 G N 0.318 109.358 108.800 0.400 0.000 3.311 87 G HA2 0.171 4.126 3.960 -0.009 0.000 0.169 87 G HA3 0.171 4.126 3.960 -0.009 0.000 0.169 87 G C -0.106 174.936 174.900 0.235 0.000 1.852 87 G CA 0.344 45.542 45.100 0.163 0.000 1.010 87 G HN 0.838 nan 8.290 nan 0.000 0.530 88 D N -1.938 118.559 120.400 0.161 0.000 2.339 88 D HA 0.101 4.735 4.640 -0.009 0.000 0.217 88 D C -0.282 176.195 176.300 0.296 0.000 1.050 88 D CA -0.243 53.862 54.000 0.174 0.000 0.856 88 D CB 0.077 40.920 40.800 0.072 0.000 0.922 88 D HN 0.149 nan 8.370 nan 0.000 0.518 89 Y N 0.983 121.410 120.300 0.211 0.000 2.329 89 Y HA 0.400 4.944 4.550 -0.010 0.000 0.328 89 Y C -1.292 174.656 175.900 0.079 0.000 0.992 89 Y CA -1.858 56.348 58.100 0.177 0.000 1.151 89 Y CB 1.119 39.723 38.460 0.241 0.000 1.150 89 Y HN -0.207 nan 8.280 nan 0.000 0.450 90 N N 8.353 126.703 118.700 -0.583 0.000 2.420 90 N HA 0.272 5.007 4.740 -0.009 0.000 0.249 90 N C -2.161 172.620 175.510 -1.215 0.000 1.033 90 N CA -2.301 50.170 53.050 -0.966 0.000 0.944 90 N CB 1.720 39.877 38.487 -0.550 0.000 1.113 90 N HN 0.434 nan 8.380 nan 0.000 0.502 91 P HA 0.044 nan 4.420 nan 0.000 0.237 91 P C 0.700 177.478 177.300 -0.871 0.000 1.178 91 P CA 0.441 62.840 63.100 -1.168 0.000 0.766 91 P CB 0.192 31.099 31.700 -1.321 0.000 0.876 92 c N -0.073 118.154 118.600 -0.622 0.000 2.626 92 c HA 0.048 4.613 4.570 -0.009 0.000 0.266 92 c C 2.851 176.789 174.090 -0.253 0.000 1.317 92 c CA 0.935 57.041 56.329 -0.372 0.000 1.716 92 c CB -1.636 40.739 42.510 -0.225 0.000 1.819 92 c HN 0.364 nan 8.230 nan 0.000 0.578 93 S N 0.836 116.370 115.700 -0.276 0.000 2.368 93 S HA -0.134 4.331 4.470 -0.009 0.000 0.225 93 S C 1.630 176.183 174.600 -0.079 0.000 1.030 93 S CA 1.982 60.099 58.200 -0.138 0.000 0.999 93 S CB -0.457 62.684 63.200 -0.098 0.000 0.844 93 S HN 0.570 nan 8.310 nan 0.000 0.459 94 S N 1.516 117.171 115.700 -0.075 0.000 2.528 94 S HA 0.589 5.054 4.470 -0.009 0.000 0.219 94 S C 0.792 175.349 174.600 -0.072 0.000 0.985 94 S CA 0.234 58.416 58.200 -0.031 0.000 0.914 94 S CB -0.070 63.148 63.200 0.031 0.000 0.776 94 S HN 0.814 nan 8.310 nan 0.000 0.526 95 A N 1.282 124.032 122.820 -0.116 0.000 2.288 95 A HA 0.654 4.969 4.320 -0.009 0.000 0.328 95 A C 0.067 177.596 177.584 -0.091 0.000 1.123 95 A CA -0.562 51.405 52.037 -0.116 0.000 0.861 95 A CB 0.241 19.144 19.000 -0.161 0.000 1.272 95 A HN 0.142 nan 8.150 nan 0.000 0.490 96 T N 1.747 116.249 114.554 -0.088 0.000 2.817 96 T HA 0.266 4.611 4.350 -0.009 0.000 0.295 96 T C 0.626 175.285 174.700 -0.070 0.000 0.958 96 T CA 0.575 62.631 62.100 -0.073 0.000 1.157 96 T CB 0.220 69.040 68.868 -0.080 0.000 0.898 96 T HN 0.711 nan 8.240 nan 0.000 0.536 97 S N 2.966 118.638 115.700 -0.047 0.000 2.548 97 S HA 0.235 4.700 4.470 -0.009 0.000 0.277 97 S C 0.753 175.332 174.600 -0.035 0.000 1.315 97 S CA -0.846 57.338 58.200 -0.025 0.000 1.050 97 S CB 0.084 63.280 63.200 -0.006 0.000 0.918 97 S HN 0.519 nan 8.310 nan 0.000 0.497 98 L N 4.435 125.649 121.223 -0.014 0.000 2.959 98 L HA 0.355 4.690 4.340 -0.009 0.000 0.259 98 L C 1.414 178.385 176.870 0.168 0.000 1.185 98 L CA 0.842 55.632 54.840 -0.083 0.000 0.998 98 L CB -1.183 40.712 42.059 -0.273 0.000 1.337 98 L HN 1.081 nan 8.230 nan 0.000 0.555 99 G N 0.922 109.809 108.800 0.145 0.000 2.481 99 G HA2 -0.214 3.741 3.960 -0.009 0.000 0.230 99 G HA3 -0.214 3.741 3.960 -0.009 0.000 0.230 99 G C -0.062 174.894 174.900 0.094 0.000 1.210 99 G CA -0.084 45.108 45.100 0.153 0.000 0.936 99 G HN 0.345 nan 8.290 nan 0.000 0.583 100 T N -3.269 111.259 114.554 -0.043 0.000 2.883 100 T HA 0.798 5.143 4.350 -0.009 0.000 0.296 100 T C -0.891 173.483 174.700 -0.542 0.000 1.117 100 T CA 0.031 62.040 62.100 -0.153 0.000 1.006 100 T CB 2.074 70.921 68.868 -0.034 0.000 1.191 100 T HN 2.120 nan 8.240 nan 0.000 0.508 101 V N 1.174 120.845 119.914 -0.405 0.000 2.841 101 V HA 0.642 4.756 4.120 -0.009 0.000 0.310 101 V C -1.950 174.060 176.094 -0.139 0.000 1.090 101 V CA -1.048 60.972 62.300 -0.467 0.000 0.930 101 V CB 1.980 33.408 31.823 -0.658 0.000 1.014 101 V HN 0.983 nan 8.190 nan 0.000 0.425 102 Y N 4.711 124.903 120.300 -0.181 0.000 2.326 102 Y HA 0.739 5.284 4.550 -0.009 0.000 0.337 102 Y C 0.163 175.995 175.900 -0.115 0.000 1.023 102 Y CA 0.535 58.597 58.100 -0.064 0.000 1.143 102 Y CB 1.605 40.033 38.460 -0.053 0.000 1.183 102 Y HN 0.724 nan 8.280 nan 0.000 0.485 103 S N 4.379 119.835 115.700 -0.406 0.000 2.535 103 S HA 0.261 4.726 4.470 -0.009 0.000 0.272 103 S C -1.496 173.020 174.600 -0.140 0.000 1.149 103 S CA -0.714 57.341 58.200 -0.242 0.000 0.888 103 S CB 0.675 63.609 63.200 -0.444 0.000 1.110 103 S HN 0.871 nan 8.310 nan 0.000 0.463 104 D N 2.650 123.025 120.400 -0.043 0.000 2.689 104 D HA -0.180 4.455 4.640 -0.009 0.000 0.237 104 D C 0.882 177.177 176.300 -0.009 0.000 1.148 104 D CA 1.675 55.686 54.000 0.019 0.000 0.656 104 D CB -1.510 39.334 40.800 0.074 0.000 1.050 104 D HN 1.530 nan 8.370 nan 0.000 0.426 105 G N -1.042 107.724 108.800 -0.057 0.000 2.157 105 G HA2 -0.235 3.720 3.960 -0.009 0.000 0.248 105 G HA3 -0.235 3.720 3.960 -0.009 0.000 0.248 105 G C 0.154 174.961 174.900 -0.156 0.000 0.979 105 G CA 0.705 45.802 45.100 -0.004 0.000 0.650 105 G HN 0.971 nan 8.290 nan 0.000 0.529 106 S N -1.165 114.217 115.700 -0.531 0.000 2.556 106 S HA 0.691 5.156 4.470 -0.009 0.000 0.271 106 S C 0.083 174.295 174.600 -0.648 0.000 1.135 106 S CA 0.512 58.440 58.200 -0.453 0.000 0.858 106 S CB 1.452 64.456 63.200 -0.327 0.000 1.114 106 S HN 0.636 nan 8.310 nan 0.000 0.468 107 T N 3.654 118.069 114.554 -0.231 0.000 2.930 107 T HA 0.339 4.684 4.350 -0.009 0.000 0.306 107 T C -1.258 173.402 174.700 -0.067 0.000 1.045 107 T CA 0.681 62.771 62.100 -0.017 0.000 1.134 107 T CB -0.142 68.784 68.868 0.097 0.000 0.961 107 T HN 0.434 nan 8.240 nan 0.000 0.545 108 Y N 1.491 121.760 120.300 -0.051 0.000 2.393 108 Y HA 0.337 4.883 4.550 -0.008 0.000 0.341 108 Y C 0.543 176.463 175.900 0.033 0.000 0.988 108 Y CA -1.133 56.987 58.100 0.034 0.000 1.078 108 Y CB 1.297 39.838 38.460 0.134 0.000 1.203 108 Y HN 0.393 nan 8.280 nan 0.000 0.453 109 Q N 2.223 122.129 119.800 0.175 0.000 2.288 109 Q HA 0.389 4.723 4.340 -0.009 0.000 0.254 109 Q C -0.854 175.263 176.000 0.194 0.000 0.932 109 Q CA -0.332 55.545 55.803 0.123 0.000 0.902 109 Q CB 1.864 30.631 28.738 0.049 0.000 1.203 109 Q HN 0.461 nan 8.270 nan 0.000 0.415 110 V N 3.113 123.142 119.914 0.191 0.000 2.495 110 V HA 0.522 4.636 4.120 -0.009 0.000 0.298 110 V C 0.100 176.285 176.094 0.151 0.000 1.031 110 V CA -0.718 61.751 62.300 0.281 0.000 0.871 110 V CB 1.509 33.617 31.823 0.475 0.000 0.988 110 V HN 1.013 nan 8.190 nan 0.000 0.432 111 c N 1.768 120.428 118.600 0.099 0.000 3.080 111 c HA 0.969 5.534 4.570 -0.009 0.000 0.307 111 c C -0.210 173.844 174.090 -0.061 0.000 1.311 111 c CA -0.636 55.689 56.329 -0.007 0.000 1.533 111 c CB 1.426 43.896 42.510 -0.067 0.000 1.970 111 c HN 0.875 nan 8.230 nan 0.000 0.467 112 T N 0.001 114.470 114.554 -0.143 0.000 2.883 112 T HA 0.716 5.061 4.350 -0.009 0.000 0.301 112 T C -2.151 172.419 174.700 -0.218 0.000 1.158 112 T CA 0.120 62.046 62.100 -0.289 0.000 1.007 112 T CB 1.945 70.561 68.868 -0.420 0.000 1.186 112 T HN 1.054 nan 8.240 nan 0.000 0.499 113 D N 0.161 120.406 120.400 -0.257 0.000 2.655 113 D HA 0.471 5.106 4.640 -0.009 0.000 0.229 113 D C -1.037 175.118 176.300 -0.241 0.000 1.229 113 D CA -0.101 53.781 54.000 -0.197 0.000 0.807 113 D CB 2.378 43.096 40.800 -0.137 0.000 1.514 113 D HN 0.458 nan 8.370 nan 0.000 0.444 114 T N 2.467 116.897 114.554 -0.207 0.000 2.856 114 T HA 0.473 4.818 4.350 -0.009 0.000 0.292 114 T C -0.233 174.292 174.700 -0.292 0.000 0.980 114 T CA -0.561 61.401 62.100 -0.231 0.000 1.091 114 T CB 0.616 69.387 68.868 -0.161 0.000 0.936 114 T HN 0.072 nan 8.240 nan 0.000 0.503 115 R N 2.774 122.987 120.500 -0.478 0.000 2.288 115 R HA 0.391 4.726 4.340 -0.009 0.000 0.326 115 R C -0.595 175.417 176.300 -0.480 0.000 0.959 115 R CA -0.500 55.230 56.100 -0.617 0.000 0.834 115 R CB 1.214 30.733 30.300 -1.301 0.000 1.157 115 R HN 0.533 nan 8.270 nan 0.000 0.470 116 T N 3.449 117.858 114.554 -0.241 0.000 2.758 116 T HA 0.170 4.515 4.350 -0.009 0.000 0.285 116 T C 0.130 174.799 174.700 -0.052 0.000 0.981 116 T CA -0.601 61.426 62.100 -0.121 0.000 0.965 116 T CB 0.488 69.305 68.868 -0.085 0.000 0.927 116 T HN 0.471 nan 8.240 nan 0.000 0.448 117 N N 2.848 121.552 118.700 0.006 0.000 2.714 117 N HA -0.142 4.592 4.740 -0.009 0.000 0.253 117 N C -0.402 175.150 175.510 0.071 0.000 1.024 117 N CA 0.919 53.997 53.050 0.046 0.000 0.726 117 N CB -0.615 37.886 38.487 0.023 0.000 0.908 117 N HN 0.656 nan 8.380 nan 0.000 0.542 118 E N -0.676 119.610 120.200 0.143 0.000 2.336 118 E HA 0.488 4.832 4.350 -0.009 0.000 0.267 118 E C -2.409 174.372 176.600 0.302 0.000 0.906 118 E CA -1.900 54.619 56.400 0.198 0.000 0.781 118 E CB 1.335 31.145 29.700 0.184 0.000 1.261 118 E HN -0.084 nan 8.360 nan 0.000 0.436 119 P HA -0.037 nan 4.420 nan 0.000 0.265 119 P C -0.484 176.886 177.300 0.116 0.000 1.187 119 P CA 0.506 63.681 63.100 0.125 0.000 0.766 119 P CB 0.543 32.286 31.700 0.071 0.000 0.820 120 S N 1.487 117.102 115.700 -0.142 0.000 2.705 120 S HA 0.371 4.835 4.470 -0.009 0.000 0.280 120 S C 1.014 175.203 174.600 -0.685 0.000 1.174 120 S CA -0.791 57.061 58.200 -0.580 0.000 0.823 120 S CB 0.330 63.181 63.200 -0.581 0.000 1.162 120 S HN 0.385 nan 8.310 nan 0.000 0.487 121 I N -0.834 119.062 120.570 -1.123 0.000 3.010 121 I HA 0.063 4.228 4.170 -0.009 0.000 0.271 121 I C 1.338 177.222 176.117 -0.387 0.000 1.293 121 I CA 1.456 62.309 61.300 -0.745 0.000 1.452 121 I CB -1.023 36.454 38.000 -0.872 0.000 1.082 121 I HN 0.771 nan 8.210 nan 0.000 0.484 122 T N -1.751 112.615 114.554 -0.313 0.000 3.252 122 T HA 0.667 5.012 4.350 -0.009 0.000 0.286 122 T C 0.601 175.234 174.700 -0.110 0.000 1.013 122 T CA 0.009 62.010 62.100 -0.165 0.000 0.914 122 T CB 0.075 68.874 68.868 -0.114 0.000 1.131 122 T HN 0.862 nan 8.240 nan 0.000 0.529 123 G N 1.328 110.054 108.800 -0.124 0.000 2.582 123 G HA2 -0.075 3.879 3.960 -0.009 0.000 0.222 123 G HA3 -0.075 3.879 3.960 -0.009 0.000 0.222 123 G C -0.363 174.526 174.900 -0.018 0.000 1.311 123 G CA -0.647 44.417 45.100 -0.059 0.000 0.915 123 G HN 0.530 nan 8.290 nan 0.000 0.528 124 T N 0.716 115.282 114.554 0.020 0.000 2.866 124 T HA 0.471 4.815 4.350 -0.009 0.000 0.293 124 T C 0.513 175.267 174.700 0.090 0.000 1.005 124 T CA 1.517 63.656 62.100 0.065 0.000 1.162 124 T CB 0.712 69.611 68.868 0.051 0.000 0.968 124 T HN 1.418 nan 8.240 nan 0.000 0.530 125 S N 1.509 117.314 115.700 0.174 0.000 2.656 125 S HA 0.628 5.093 4.470 -0.009 0.000 0.273 125 S C -1.098 173.684 174.600 0.302 0.000 1.168 125 S CA -0.788 57.545 58.200 0.221 0.000 0.817 125 S CB 1.898 65.231 63.200 0.220 0.000 1.146 125 S HN 0.598 nan 8.310 nan 0.000 0.475 126 T N 2.878 117.582 114.554 0.249 0.000 2.786 126 T HA 0.738 5.083 4.350 -0.009 0.000 0.283 126 T C -1.070 173.768 174.700 0.231 0.000 0.992 126 T CA -0.282 61.898 62.100 0.133 0.000 0.954 126 T CB 0.172 69.065 68.868 0.042 0.000 0.934 126 T HN 0.499 nan 8.240 nan 0.000 0.440 127 F N -0.467 119.501 119.950 0.031 0.000 2.869 127 F HA 0.843 5.364 4.527 -0.009 0.000 0.325 127 F C -0.672 175.114 175.800 -0.024 0.000 1.184 127 F CA -1.223 56.794 58.000 0.029 0.000 0.951 127 F CB 0.797 39.860 39.000 0.106 0.000 1.421 127 F HN 0.257 nan 8.300 nan 0.000 0.501 128 T N 0.783 115.430 114.554 0.155 0.000 2.856 128 T HA 0.459 4.803 4.350 -0.009 0.000 0.283 128 T C -1.383 173.285 174.700 -0.055 0.000 1.008 128 T CA -0.589 61.463 62.100 -0.080 0.000 0.997 128 T CB 1.736 70.555 68.868 -0.082 0.000 0.992 128 T HN 0.707 nan 8.240 nan 0.000 0.454 129 Q N 1.405 121.025 119.800 -0.300 0.000 2.337 129 Q HA 0.532 4.867 4.340 -0.009 0.000 0.266 129 Q C -1.826 173.843 176.000 -0.553 0.000 1.023 129 Q CA -0.751 54.901 55.803 -0.252 0.000 0.829 129 Q CB 1.268 29.941 28.738 -0.108 0.000 1.306 129 Q HN 0.694 nan 8.270 nan 0.000 0.449 130 Y N 2.116 122.188 120.300 -0.381 0.000 2.391 130 Y HA 0.508 5.053 4.550 -0.009 0.000 0.341 130 Y C -1.053 174.440 175.900 -0.678 0.000 0.965 130 Y CA -0.621 57.072 58.100 -0.678 0.000 1.067 130 Y CB 1.437 39.051 38.460 -1.410 0.000 1.199 130 Y HN 0.512 nan 8.280 nan 0.000 0.450 131 F N 1.012 120.793 119.950 -0.282 0.000 2.507 131 F HA 0.562 5.084 4.527 -0.009 0.000 0.325 131 F C -0.032 175.838 175.800 0.116 0.000 1.116 131 F CA -0.653 57.299 58.000 -0.080 0.000 0.930 131 F CB 2.178 41.085 39.000 -0.156 0.000 1.146 131 F HN 0.273 nan 8.300 nan 0.000 0.447 132 S N 2.196 118.216 115.700 0.533 0.000 2.454 132 S HA 0.731 5.196 4.470 -0.009 0.000 0.306 132 S C -0.909 173.992 174.600 0.501 0.000 1.100 132 S CA -0.669 57.875 58.200 0.574 0.000 1.087 132 S CB 1.633 65.175 63.200 0.570 0.000 1.019 132 S HN 0.303 nan 8.310 nan 0.000 0.480 133 V N 4.024 124.201 119.914 0.438 0.000 2.443 133 V HA 0.427 4.542 4.120 -0.009 0.000 0.293 133 V C 0.231 176.413 176.094 0.146 0.000 1.021 133 V CA -0.882 61.573 62.300 0.259 0.000 0.848 133 V CB 1.478 33.305 31.823 0.007 0.000 0.998 133 V HN 0.784 nan 8.190 nan 0.000 0.424 134 R N 2.908 123.373 120.500 -0.058 0.000 2.489 134 R HA 0.129 4.463 4.340 -0.009 0.000 0.287 134 R C 1.087 177.250 176.300 -0.228 0.000 1.053 134 R CA 0.078 55.784 56.100 -0.657 0.000 1.036 134 R CB 0.621 30.589 30.300 -0.553 0.000 0.966 134 R HN 0.796 nan 8.270 nan 0.000 0.432 135 E N 1.219 121.263 120.200 -0.260 0.000 2.072 135 E HA -0.054 4.290 4.350 -0.009 0.000 0.190 135 E C -0.154 176.404 176.600 -0.069 0.000 0.982 135 E CA 0.981 57.328 56.400 -0.089 0.000 0.803 135 E CB 0.252 29.913 29.700 -0.065 0.000 0.755 135 E HN 0.463 nan 8.360 nan 0.000 0.453 136 S N 2.228 117.857 115.700 -0.118 0.000 2.592 136 S HA 0.100 4.565 4.470 -0.009 0.000 0.305 136 S C 0.049 174.605 174.600 -0.074 0.000 1.118 136 S CA -0.473 57.683 58.200 -0.073 0.000 1.075 136 S CB 0.575 63.740 63.200 -0.058 0.000 1.107 136 S HN 0.226 nan 8.310 nan 0.000 0.503 137 T N 1.590 116.113 114.554 -0.052 0.000 2.903 137 T HA 0.391 4.736 4.350 -0.009 0.000 0.314 137 T C 0.086 174.792 174.700 0.011 0.000 1.078 137 T CA -0.600 61.484 62.100 -0.026 0.000 1.114 137 T CB 0.391 69.211 68.868 -0.080 0.000 0.987 137 T HN 0.789 nan 8.240 nan 0.000 0.548 138 R N -0.294 120.246 120.500 0.067 0.000 2.752 138 R HA 0.608 4.943 4.340 -0.009 0.000 0.271 138 R C -0.326 176.081 176.300 0.177 0.000 1.026 138 R CA -0.671 55.486 56.100 0.096 0.000 0.901 138 R CB 0.766 31.112 30.300 0.076 0.000 1.243 138 R HN 0.670 nan 8.270 nan 0.000 0.463 139 T N -2.536 112.120 114.554 0.170 0.000 3.231 139 T HA 0.280 4.625 4.350 -0.009 0.000 0.292 139 T C -0.284 174.528 174.700 0.186 0.000 1.001 139 T CA 0.204 62.459 62.100 0.259 0.000 0.920 139 T CB -0.243 68.753 68.868 0.214 0.000 1.140 139 T HN 0.770 nan 8.240 nan 0.000 0.525 140 S N -1.126 114.531 115.700 -0.072 0.000 2.552 140 S HA 0.858 5.323 4.470 -0.009 0.000 0.272 140 S C -0.248 174.040 174.600 -0.521 0.000 1.150 140 S CA -0.224 57.663 58.200 -0.521 0.000 0.849 140 S CB 1.538 64.595 63.200 -0.239 0.000 1.113 140 S HN 1.418 nan 8.310 nan 0.000 0.458 141 G N 0.552 108.919 108.800 -0.723 0.000 2.350 141 G HA2 0.408 4.363 3.960 -0.009 0.000 0.282 141 G HA3 0.408 4.363 3.960 -0.009 0.000 0.282 141 G C -1.320 173.452 174.900 -0.214 0.000 1.314 141 G CA -0.224 44.688 45.100 -0.314 0.000 0.915 141 G HN 1.086 nan 8.290 nan 0.000 0.499 142 T N 0.303 114.842 114.554 -0.024 0.000 2.797 142 T HA 0.574 4.919 4.350 -0.009 0.000 0.279 142 T C -0.282 174.483 174.700 0.110 0.000 0.991 142 T CA -0.315 61.817 62.100 0.053 0.000 0.979 142 T CB 1.724 70.603 68.868 0.018 0.000 0.943 142 T HN 0.759 nan 8.240 nan 0.000 0.444 143 V N 4.119 124.116 119.914 0.139 0.000 2.318 143 V HA 0.233 4.348 4.120 -0.009 0.000 0.271 143 V C 0.659 176.736 176.094 -0.029 0.000 1.030 143 V CA -0.626 61.722 62.300 0.080 0.000 0.844 143 V CB 1.011 32.877 31.823 0.071 0.000 1.015 143 V HN 0.979 nan 8.190 nan 0.000 0.460 144 T N 4.807 119.329 114.554 -0.054 0.000 3.455 144 T HA 0.052 4.397 4.350 -0.009 0.000 0.286 144 T C 1.519 176.083 174.700 -0.225 0.000 1.157 144 T CA 0.079 62.103 62.100 -0.128 0.000 1.090 144 T CB 0.403 69.203 68.868 -0.112 0.000 1.112 144 T HN 0.705 nan 8.240 nan 0.000 0.779 145 V N 1.335 121.037 119.914 -0.354 0.000 2.469 145 V HA -0.191 3.924 4.120 -0.009 0.000 0.251 145 V C 2.601 178.129 176.094 -0.944 0.000 1.064 145 V CA 1.822 63.670 62.300 -0.753 0.000 1.066 145 V CB -1.331 29.903 31.823 -0.981 0.000 0.667 145 V HN 0.712 nan 8.190 nan 0.000 0.461 146 A N 1.206 123.702 122.820 -0.540 0.000 1.940 146 A HA -0.265 4.050 4.320 -0.009 0.000 0.219 146 A C 2.044 179.451 177.584 -0.296 0.000 1.176 146 A CA 2.387 54.229 52.037 -0.325 0.000 0.631 146 A CB -1.139 17.764 19.000 -0.161 0.000 0.814 146 A HN 0.761 nan 8.150 nan 0.000 0.446 147 N N -1.320 117.175 118.700 -0.342 0.000 2.142 147 N HA -0.151 4.584 4.740 -0.009 0.000 0.186 147 N C 1.714 176.922 175.510 -0.503 0.000 1.023 147 N CA 1.153 53.988 53.050 -0.358 0.000 0.852 147 N CB -0.305 37.949 38.487 -0.388 0.000 0.998 147 N HN 0.605 nan 8.380 nan 0.000 0.424 148 H N 0.094 118.773 119.070 -0.652 0.000 2.326 148 H HA -0.068 4.482 4.556 -0.009 0.000 0.301 148 H C 1.713 176.338 175.328 -1.172 0.000 1.081 148 H CA 1.061 56.508 56.048 -1.001 0.000 1.334 148 H CB -0.268 28.726 29.762 -1.279 0.000 1.385 148 H HN 0.225 nan 8.280 nan 0.000 0.504 149 F N 1.387 120.809 119.950 -0.879 0.000 2.171 149 F HA -0.118 4.403 4.527 -0.009 0.000 0.300 149 F C 2.233 177.894 175.800 -0.232 0.000 1.090 149 F CA 0.554 58.181 58.000 -0.620 0.000 1.293 149 F CB -1.185 37.733 39.000 -0.137 0.000 1.013 149 F HN 0.184 nan 8.300 nan 0.000 0.486 150 N N -0.720 117.985 118.700 0.008 0.000 2.120 150 N HA -0.216 4.519 4.740 -0.009 0.000 0.188 150 N C 1.853 177.392 175.510 0.049 0.000 1.024 150 N CA 0.951 54.024 53.050 0.038 0.000 0.852 150 N CB -0.352 38.141 38.487 0.010 0.000 1.003 150 N HN 0.111 nan 8.380 nan 0.000 0.424 151 F N 0.768 120.651 119.950 -0.111 0.000 2.113 151 F HA -0.117 4.405 4.527 -0.009 0.000 0.297 151 F C 1.469 177.400 175.800 0.220 0.000 1.103 151 F CA 1.120 59.128 58.000 0.013 0.000 1.248 151 F CB -0.201 38.782 39.000 -0.028 0.000 0.999 151 F HN 0.108 nan 8.300 nan 0.000 0.475 152 W N 0.607 121.899 121.300 -0.013 0.000 2.392 152 W HA -0.012 4.642 4.660 -0.009 0.000 0.279 152 W C 2.548 179.003 176.519 -0.107 0.000 1.225 152 W CA 1.004 58.261 57.345 -0.148 0.000 1.233 152 W CB -1.893 27.191 29.460 -0.626 0.000 1.122 152 W HN 0.171 nan 8.180 nan 0.000 0.561 153 A N 0.213 123.127 122.820 0.156 0.000 2.125 153 A HA -0.196 4.119 4.320 -0.009 0.000 0.219 153 A C 1.900 179.452 177.584 -0.053 0.000 1.156 153 A CA 1.229 53.322 52.037 0.094 0.000 0.671 153 A CB -0.665 18.387 19.000 0.087 0.000 0.794 153 A HN 0.432 nan 8.150 nan 0.000 0.459 154 Q N -1.004 118.677 119.800 -0.197 0.000 2.488 154 Q HA -0.056 4.278 4.340 -0.009 0.000 0.211 154 Q C 0.135 175.729 176.000 -0.678 0.000 0.967 154 Q CA 0.764 56.295 55.803 -0.453 0.000 0.926 154 Q CB 0.057 28.407 28.738 -0.647 0.000 0.992 154 Q HN 0.789 nan 8.270 nan 0.000 0.506 155 H N -1.838 117.216 119.070 -0.026 0.000 2.637 155 H HA 0.264 4.815 4.556 -0.009 0.000 0.245 155 H C 0.704 176.145 175.328 0.188 0.000 1.190 155 H CA 0.514 56.600 56.048 0.063 0.000 0.934 155 H CB 1.273 31.081 29.762 0.077 0.000 1.950 155 H HN 0.340 nan 8.280 nan 0.000 0.614 156 G N 1.035 109.939 108.800 0.172 0.000 2.179 156 G HA2 -0.266 3.688 3.960 -0.009 0.000 0.220 156 G HA3 -0.266 3.688 3.960 -0.009 0.000 0.220 156 G C -0.047 174.938 174.900 0.142 0.000 0.990 156 G CA -0.291 44.904 45.100 0.159 0.000 0.646 156 G HN 0.315 nan 8.290 nan 0.000 0.517 157 F N 2.767 122.645 119.950 -0.120 0.000 2.467 157 F HA 0.541 5.063 4.527 -0.009 0.000 0.362 157 F C 1.520 177.159 175.800 -0.269 0.000 1.090 157 F CA 0.698 58.482 58.000 -0.360 0.000 1.202 157 F CB 1.219 39.874 39.000 -0.575 0.000 1.113 157 F HN 0.033 nan 8.300 nan 0.000 0.541 158 G N 3.524 111.823 108.800 -0.835 0.000 2.432 158 G HA2 -0.329 3.626 3.960 -0.009 0.000 0.219 158 G HA3 -0.329 3.626 3.960 -0.009 0.000 0.219 158 G C 0.851 175.378 174.900 -0.621 0.000 1.135 158 G CA 0.782 45.484 45.100 -0.662 0.000 0.767 158 G HN 0.845 nan 8.290 nan 0.000 0.550 159 N N -0.873 117.271 118.700 -0.927 0.000 2.725 159 N HA -0.209 4.525 4.740 -0.009 0.000 0.249 159 N C -0.046 175.197 175.510 -0.444 0.000 1.103 159 N CA 1.281 54.095 53.050 -0.393 0.000 0.707 159 N CB -1.334 37.167 38.487 0.024 0.000 1.043 159 N HN 0.928 nan 8.380 nan 0.000 0.553 160 S N -2.904 112.193 115.700 -1.005 0.000 2.656 160 S HA 0.391 4.856 4.470 -0.009 0.000 0.265 160 S C -0.726 173.300 174.600 -0.956 0.000 1.110 160 S CA -0.230 57.511 58.200 -0.764 0.000 0.821 160 S CB 1.073 64.088 63.200 -0.308 0.000 1.099 160 S HN 0.174 nan 8.310 nan 0.000 0.471 161 D N -0.036 120.068 120.400 -0.493 0.000 2.697 161 D HA -0.140 4.495 4.640 -0.009 0.000 0.238 161 D C -0.858 175.229 176.300 -0.354 0.000 1.152 161 D CA 0.705 54.526 54.000 -0.298 0.000 0.666 161 D CB -1.620 39.061 40.800 -0.198 0.000 1.037 161 D HN 0.466 nan 8.370 nan 0.000 0.423 162 F N 0.705 120.598 119.950 -0.096 0.000 2.459 162 F HA 0.276 4.798 4.527 -0.009 0.000 0.346 162 F C 1.796 177.566 175.800 -0.051 0.000 1.128 162 F CA -0.218 57.735 58.000 -0.079 0.000 1.268 162 F CB 0.467 39.447 39.000 -0.033 0.000 1.161 162 F HN -0.009 nan 8.300 nan 0.000 0.583 163 N N 0.631 119.405 118.700 0.122 0.000 2.694 163 N HA 0.132 4.866 4.740 -0.009 0.000 0.303 163 N C -0.713 174.803 175.510 0.011 0.000 1.364 163 N CA -0.428 52.632 53.050 0.016 0.000 0.862 163 N CB 0.185 38.608 38.487 -0.107 0.000 1.107 163 N HN 0.457 nan 8.380 nan 0.000 0.512 164 Y N 0.419 120.656 120.300 -0.105 0.000 2.385 164 Y HA 0.334 4.878 4.550 -0.009 0.000 0.346 164 Y C -0.023 175.831 175.900 -0.076 0.000 1.270 164 Y CA -0.544 57.400 58.100 -0.259 0.000 1.472 164 Y CB 0.195 38.164 38.460 -0.818 0.000 1.354 164 Y HN 0.350 nan 8.280 nan 0.000 0.611 165 Q N 2.430 122.369 119.800 0.233 0.000 2.281 165 Q HA 0.624 4.958 4.340 -0.009 0.000 0.263 165 Q C -2.131 174.098 176.000 0.382 0.000 0.989 165 Q CA -0.867 55.109 55.803 0.287 0.000 0.852 165 Q CB 2.283 31.228 28.738 0.345 0.000 1.337 165 Q HN 0.990 nan 8.270 nan 0.000 0.418 166 V N 0.492 120.595 119.914 0.314 0.000 3.130 166 V HA 0.717 4.832 4.120 -0.009 0.000 0.310 166 V C -0.994 175.238 176.094 0.229 0.000 1.158 166 V CA -1.182 61.248 62.300 0.216 0.000 1.029 166 V CB 2.064 34.003 31.823 0.193 0.000 1.057 166 V HN 0.900 nan 8.190 nan 0.000 0.436 167 M N 3.050 122.761 119.600 0.184 0.000 2.146 167 M HA 0.831 5.306 4.480 -0.009 0.000 0.357 167 M C -0.154 176.292 176.300 0.243 0.000 1.261 167 M CA 0.133 55.559 55.300 0.211 0.000 1.106 167 M CB 0.332 33.076 32.600 0.240 0.000 1.612 167 M HN 1.364 nan 8.290 nan 0.000 0.470 168 A N 4.178 127.131 122.820 0.221 0.000 2.469 168 A HA 0.889 5.204 4.320 -0.009 0.000 0.299 168 A C -1.587 176.149 177.584 0.252 0.000 1.098 168 A CA -0.761 51.381 52.037 0.175 0.000 0.737 168 A CB 1.647 20.689 19.000 0.071 0.000 1.312 168 A HN 0.583 nan 8.150 nan 0.000 0.414 169 V N 1.130 121.206 119.914 0.270 0.000 2.448 169 V HA 0.544 4.658 4.120 -0.009 0.000 0.295 169 V C -0.196 175.978 176.094 0.134 0.000 1.025 169 V CA -0.381 62.086 62.300 0.279 0.000 0.859 169 V CB 1.463 33.562 31.823 0.461 0.000 0.988 169 V HN 0.980 nan 8.190 nan 0.000 0.431 170 E N 3.224 123.431 120.200 0.011 0.000 2.238 170 E HA 0.835 5.179 4.350 -0.009 0.000 0.267 170 E C -0.861 175.352 176.600 -0.645 0.000 0.887 170 E CA -0.523 55.695 56.400 -0.303 0.000 0.769 170 E CB 2.090 31.827 29.700 0.062 0.000 1.187 170 E HN 0.909 nan 8.360 nan 0.000 0.416 171 A N 3.591 125.577 122.820 -1.390 0.000 2.606 171 A HA 0.534 4.848 4.320 -0.009 0.000 0.293 171 A C -1.381 175.815 177.584 -0.647 0.000 1.082 171 A CA -0.665 50.763 52.037 -1.015 0.000 0.685 171 A CB 0.457 18.790 19.000 -1.113 0.000 1.284 171 A HN 0.920 nan 8.150 nan 0.000 0.408 172 W N 0.270 121.322 121.300 -0.413 0.000 2.079 172 W HA 0.650 5.307 4.660 -0.004 0.000 0.285 172 W C -0.067 176.395 176.519 -0.095 0.000 0.891 172 W CA 0.311 57.519 57.345 -0.229 0.000 1.308 172 W CB 0.205 29.556 29.460 -0.183 0.000 1.047 172 W HN 0.938 nan 8.180 nan 0.000 0.522 173 S N 0.333 115.794 115.700 -0.399 0.000 2.547 173 S HA 0.636 5.100 4.470 -0.009 0.000 0.270 173 S C 0.175 174.711 174.600 -0.107 0.000 1.150 173 S CA 0.270 58.347 58.200 -0.204 0.000 0.850 173 S CB 0.675 63.714 63.200 -0.268 0.000 1.118 173 S HN 1.269 nan 8.310 nan 0.000 0.461 174 G N 1.570 110.372 108.800 0.004 0.000 2.645 174 G HA2 0.379 4.334 3.960 -0.009 0.000 0.239 174 G HA3 0.379 4.334 3.960 -0.009 0.000 0.239 174 G C -0.125 174.878 174.900 0.173 0.000 1.331 174 G CA -0.113 45.013 45.100 0.043 0.000 0.890 174 G HN 1.875 nan 8.290 nan 0.000 0.572 175 A N -1.172 121.671 122.820 0.039 0.000 2.475 175 A HA 1.192 5.507 4.320 -0.009 0.000 0.301 175 A C 0.443 177.678 177.584 -0.583 0.000 1.059 175 A CA 0.708 52.640 52.037 -0.175 0.000 0.710 175 A CB 1.601 20.529 19.000 -0.121 0.000 1.288 175 A HN 2.802 nan 8.150 nan 0.000 0.408 176 G N -0.531 107.440 108.800 -1.381 0.000 2.428 176 G HA2 0.760 4.715 3.960 -0.009 0.000 0.304 176 G HA3 0.760 4.715 3.960 -0.009 0.000 0.304 176 G C -0.766 173.103 174.900 -1.718 0.000 1.303 176 G CA 0.389 44.604 45.100 -1.475 0.000 0.825 176 G HN 2.149 nan 8.290 nan 0.000 0.484 177 S N -1.769 113.194 115.700 -1.228 0.000 2.565 177 S HA 0.964 5.429 4.470 -0.009 0.000 0.269 177 S C -0.735 173.704 174.600 -0.268 0.000 1.153 177 S CA 0.154 57.949 58.200 -0.674 0.000 0.835 177 S CB 1.618 64.608 63.200 -0.349 0.000 1.122 177 S HN 2.559 nan 8.310 nan 0.000 0.462 178 A N 0.876 123.619 122.820 -0.129 0.000 2.547 178 A HA 0.861 5.175 4.320 -0.009 0.000 0.297 178 A C -0.841 176.679 177.584 -0.106 0.000 1.056 178 A CA -0.691 51.401 52.037 0.093 0.000 0.688 178 A CB 1.666 20.958 19.000 0.486 0.000 1.282 178 A HN 1.076 nan 8.150 nan 0.000 0.400 179 S N 0.117 115.776 115.700 -0.068 0.000 2.571 179 S HA 0.718 5.183 4.470 -0.009 0.000 0.284 179 S C -0.921 173.578 174.600 -0.168 0.000 1.128 179 S CA -0.495 57.635 58.200 -0.117 0.000 0.970 179 S CB 1.695 64.884 63.200 -0.019 0.000 1.039 179 S HN 0.956 nan 8.310 nan 0.000 0.485 180 V N 2.333 122.015 119.914 -0.386 0.000 2.789 180 V HA 0.661 4.776 4.120 -0.009 0.000 0.311 180 V C -0.403 175.565 176.094 -0.209 0.000 1.073 180 V CA -0.613 61.469 62.300 -0.363 0.000 0.921 180 V CB 2.371 33.743 31.823 -0.752 0.000 1.009 180 V HN 0.865 nan 8.190 nan 0.000 0.426 181 T N 4.999 119.542 114.554 -0.019 0.000 2.824 181 T HA 0.661 5.005 4.350 -0.009 0.000 0.282 181 T C -0.478 174.305 174.700 0.140 0.000 0.993 181 T CA -0.180 61.954 62.100 0.057 0.000 0.967 181 T CB 1.220 70.122 68.868 0.056 0.000 0.960 181 T HN 0.417 nan 8.240 nan 0.000 0.441 182 I N 3.559 124.233 120.570 0.173 0.000 2.328 182 I HA 0.302 4.467 4.170 -0.009 0.000 0.287 182 I C 0.949 177.187 176.117 0.202 0.000 1.012 182 I CA -0.434 61.006 61.300 0.234 0.000 1.195 182 I CB 1.118 39.270 38.000 0.253 0.000 1.350 182 I HN 0.661 nan 8.210 nan 0.000 0.464 183 S N 0.000 115.808 115.700 0.180 0.000 2.498 183 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 183 S CA 0.000 58.285 58.200 0.141 0.000 1.107 183 S CB 0.000 63.255 63.200 0.092 0.000 0.593 183 S HN 0.000 nan 8.310 nan 0.000 0.517